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Compound Detail

CHEMBL1098524

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O=c1ccn2c(-c3ccc(F)cc3F)cccc2c1-c1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1098524
Phase Preclinical
Structure Type MOL
InChI Key FMRNKJBMXLVUBM-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
2
PK Parameters
15
Publications
0
Known Names

Molecular Properties

369.3
MW (Da)
5.19
ALogP
2
HBA
0
HBD
21.5
PSA (Ų)
0.45
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H11F4NO
MW 369.32
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.80

Activity Summary

IC50 7 meas. best 8.25
EC50 2 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 8.25 8.25 5.6 2
Mitogen-activated protein kinase 14
CHEMBL2336
 IC50 8.15 8.15 7.1 2
Mitogen-activated protein kinase 11
CHEMBL4335
 IC50 8.04 8.04 9.2 1
Blood
CHEMBL613416
 IC50 7.12 7.12 75.5 2
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 5.48 5.48 3300.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 20.0 hr Canis lupus familiaris
T1/2 100.0 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 5.6 nM 8.25 Inhibition of LPS-induced TNFalpha production in human THP1 cells after 4 hrs by... 20378346
THP-1 IC50 = 5.6 nM 8.25 Inhibition of LPS-induced TNFalpha production in human THP1 cells pre-incubated ... 22901390
Mitogen-activated protein kinase 14 IC50 = 7.1 nM 8.15 Inhibition of mouse p38alpha after 3 hrs by SPA method 20378346
Mitogen-activated protein kinase 14 IC50 = 7.1 nM 8.15 Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphor... 22901390
Mitogen-activated protein kinase 11 IC50 = 9.2 nM 8.04 Inhibition of mouse p38beta assessed as reduction in GST-ATF2 substrate phosphor... 22901390
Blood IC50 = 75.5 nM 7.12 Inhibition of LPS-induced TNFalpha production in human whole blood 20378346
Blood IC50 = 75.5 nM 7.12 Inhibition of LPS-induced TNFalpha production in human whole blood pre-incubated... 22901390
Nuclear receptor subfamily 1 group I member 2 EC50 = 3300.0 nM 5.48 Activation of PXR 20378346
Nuclear receptor subfamily 1 group I member 2 EC50 = 3300.0 nM 5.48 Activation of PXR 22901390

Literature References

PubMed DOI Target Context # Activities
20378346 10.1016/j.bmcl.2010.03.069 Mitogen-activated protein kinase 14 1
20378346 10.1016/j.bmcl.2010.03.069 THP-1 1
20378346 10.1016/j.bmcl.2010.03.069 Blood 1
20378346 10.1016/j.bmcl.2010.03.069 No relevant target 1
20378346 10.1016/j.bmcl.2010.03.069 Unchecked 1
20378346 10.1016/j.bmcl.2010.03.069 Voltage-gated inwardly rectifying potassium channel KCNH2 1
20378346 10.1016/j.bmcl.2010.03.069 Nuclear receptor subfamily 1 group I member 2 1
20378346 10.1016/j.bmcl.2010.03.069 Canis familiaris 1
20378346 10.1016/j.bmcl.2010.03.069 Rhesus monkey 1
22901390 10.1016/j.bmcl.2012.07.035 Mitogen-activated protein kinase 14 1
22901390 10.1016/j.bmcl.2012.07.035 Mitogen-activated protein kinase 11 1
22901390 10.1016/j.bmcl.2012.07.035 Unchecked 1
22901390 10.1016/j.bmcl.2012.07.035 THP-1 1
22901390 10.1016/j.bmcl.2012.07.035 Blood 1
22901390 10.1016/j.bmcl.2012.07.035 Nuclear receptor subfamily 1 group I member 2 1

Data from ChEMBL 36 via Core Engine